N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 403395
• 分子式: C28H39N3O5
• 平均质量: 497.62636
• 单一同位素质量: 497.28897136
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OCCOC)cccc3)CC1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1noc(c1)CC(C)C)cccc2
• InChI: InChI=1S/C28H39N3O5/c1-18(2)16-20-17-23(30-36-20)27(33)31-12-10-28(11-13-31)22-9-7-6-8-21(22)24(29-26(32)19(3)4)25(28)35-15-14-34-5/h6-9,17-19,24-25H,10-16H2,1-5H3,(H,29,32)/t24-,25+/m1/s1
• InChIKey: RRPNAKREEMSLLN-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-[(5-isobutyl-3-isoxazolyl)carbonyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.795679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4980679
• LogD (pH = 7.4): 3.4980664
• Log P: 3.4980679
• 摩尔折射率: 138.1432 cm^3
• 极化性: 52.972233 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.04
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6